The implementation of a new program for the variational calculation of rovibrational state energies and infrared intensities is presented. The program relies on vibrational self-consistent field and vibrational configuration interaction theory and is based on the Watson Hamiltonian. All needed prerequisites, i.e., multidimensional potential energy and dipole moment surfaces, comprehensive symmetry information, the determination of vibrational wave functions, and an efficient calculation of partition functions, are computed in a fully automated manner, which allows us to calculate rovibrational spectra in a black-box type fashion. Moreover, the use of a molecule specific rotational basis leads to reliable rovibrational line lists. Benchmark calculations are provided for thioformaldehyde (H₂CS), which shows strong Coriolis coupling effects and a complex rovibrational spectrum. The underlying multidimensional potential energy surface has been calculated at the level of explicitly correlated coupled-cluster theory.

中文翻译：

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迈向半刚性多原子分子旋转红外强度的全自动计算。

介绍了一个新程序的实现，该程序用于计算振动状态能量和红外强度。该程序基于振动自洽场和振动组态相互作用理论，并且基于Watson Hamiltonian。所有所需的先决条件，即多维势能和偶极矩表面，全面的对称信息，振动波函数的确定以及分区函数的有效计算，都是以全自动方式计算的，这使我们能够计算出振动频谱。黑匣子型时尚。此外，使用分子特有的旋转基础可产生可靠的旋转振动线列表。提供了硫代甲醛（H ₂CS），显示出很强的科里奥利耦合效应和复杂的振动谱。潜在的多维势能面已在显式相关的耦合簇理论级别进行了计算。